4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide

C10H8F2O3S — CID 10911816

IUPAC4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide
SMILESO=S1(=O)C=C(c2ccc(F)cc2F)CCO1
InChIInChI=1S/C10H8F2O3S/c11-8-1-2-9(10(12)5-8)7-3-4-15-16(13,14)6-7/h1-2,5-6H,3-4H2
InChIKeyKDOTZFGUEKBUTM-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.06
Rot. Bonds1

About 4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide

4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide (PubChem CID 10911816) has the molecular formula C10H8F2O3S and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide
PubChem CID10911816
Molecular FormulaC10H8F2O3S
Molecular Weight246.23 g/mol
Exact Mass246.02
IUPAC Name4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide
SMILESO=S1(=O)C=C(c2ccc(F)cc2F)CCO1
InChIInChI=1S/C10H8F2O3S/c11-8-1-2-9(10(12)5-8)7-3-4-15-16(13,14)6-7/h1-2,5-6H,3-4H2
InChIKeyKDOTZFGUEKBUTM-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide?
The IUPAC name of 4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide (CID 10911816) is 4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide.
What is the SMILES notation for 4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide?
The canonical SMILES for 4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide is O=S1(=O)C=C(c2ccc(F)cc2F)CCO1.
What is the InChIKey of 4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide?
The InChIKey is KDOTZFGUEKBUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O3S/c11-8-1-2-9(10(12)5-8)7-3-4-15-16(13,14)6-7/h1-2,5-6H,3-4H2.
What are the key properties of 4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide?
4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide has a molecular weight of 246.23 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide is sourced from PubChem (CID 10911816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).